[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID: 132967493
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| Compound Synonyms | CHEMBL4215152 |
|---|---|
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C71H112O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGIUHSFSLKWBAJ-OVXUJRNUSA-N |
| Fcsp3 | 0.9154929577464788 |
| Logs | -5.336 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.27 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1396.74 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1396.74 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1397.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.455129999999997 |
| Inchi | InChI=1S/C71H112O27/c1-33-25-48(77-12)58(75)66(84-33)92-43-19-22-68(10)42(26-43)17-18-44-45(68)20-23-69(11)46(44)21-24-70(69,76)40(8)90-54-30-51-63(38(6)88-54)98-71(83-32-82-51)31-52(80-15)62(39(7)97-71)94-53-27-47(73)59(35(3)85-53)93-55-28-49(78-13)60(36(4)86-55)95-56-29-50(79-14)61(37(5)87-56)96-67-65(91-41(9)72)64(81-16)57(74)34(2)89-67/h17,25,33-40,43-47,49-57,59-67,73-74,76H,18-24,26-32H2,1-16H3/t33-,34-,35-,36-,37-,38-,39-,40+,43+,44-,45+,46+,47+,49+,50+,51-,52-,53+,54+,55+,56+,57+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71-/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)OC)OC(=O)C)OC)OC)O)OC)OCO7)O)C)C)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients